benzyl 2-[4-[[2-oxo-3-[4-[N-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate

C31H34N6O5 — CID 173218436

IUPACbenzyl 2-[4-[[2-oxo-3-[4-[N-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
SMILES[H]/N=C(\NC(=O)c1cccnc1)c1ccc(N2CC(CN3CCN(C(C)C(=O)OCc4ccccc4)CC3)OC2=O)cc1
InChIInChI=1S/C31H34N6O5/c1-22(30(39)41-21-23-6-3-2-4-7-23)36-16-14-35(15-17-36)19-27-20-37(31(40)42-27)26-11-9-24(10-12-26)28(32)34-29(38)25-8-5-13-33-18-25/h2-13,18,22,27H,14-17,19-21H2,1H3,(H2,32,34,38)
InChIKeyDYXPCNCYZNYMDF-UHFFFAOYSA-N
MW570.65 g/mol
LogP2.91
Rot. Bonds9

About benzyl 2-[4-[[2-oxo-3-[4-[N-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate

benzyl 2-[4-[[2-oxo-3-[4-[N-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 173218436) has the molecular formula C31H34N6O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is benzyl 2-[4-[[2-oxo-3-[4-[N-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namebenzyl 2-[4-[[2-oxo-3-[4-[N-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
PubChem CID173218436
Molecular FormulaC31H34N6O5
Molecular Weight570.65 g/mol
Exact Mass570.26
IUPAC Namebenzyl 2-[4-[[2-oxo-3-[4-[N-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
SMILES[H]/N=C(\NC(=O)c1cccnc1)c1ccc(N2CC(CN3CCN(C(C)C(=O)OCc4ccccc4)CC3)OC2=O)cc1
InChIInChI=1S/C31H34N6O5/c1-22(30(39)41-21-23-6-3-2-4-7-23)36-16-14-35(15-17-36)19-27-20-37(31(40)42-27)26-11-9-24(10-12-26)28(32)34-29(38)25-8-5-13-33-18-25/h2-13,18,22,27H,14-17,19-21H2,1H3,(H2,32,34,38)
InChIKeyDYXPCNCYZNYMDF-UHFFFAOYSA-N
XLogP2.91
TPSA128.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[2-oxo-3-[4-[N-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The IUPAC name of benzyl 2-[4-[[2-oxo-3-[4-[N-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (CID 173218436) is benzyl 2-[4-[[2-oxo-3-[4-[N-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.
What is the SMILES notation for benzyl 2-[4-[[2-oxo-3-[4-[N-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The canonical SMILES for benzyl 2-[4-[[2-oxo-3-[4-[N-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is [H]/N=C(\NC(=O)c1cccnc1)c1ccc(N2CC(CN3CCN(C(C)C(=O)OCc4ccccc4)CC3)OC2=O)cc1.
What is the InChIKey of benzyl 2-[4-[[2-oxo-3-[4-[N-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The InChIKey is DYXPCNCYZNYMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O5/c1-22(30(39)41-21-23-6-3-2-4-7-23)36-16-14-35(15-17-36)19-27-20-37(31(40)42-27)26-11-9-24(10-12-26)28(32)34-29(38)25-8-5-13-33-18-25/h2-13,18,22,27H,14-17,19-21H2,1H3,(H2,32,34,38).
What are the key properties of benzyl 2-[4-[[2-oxo-3-[4-[N-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
benzyl 2-[4-[[2-oxo-3-[4-[N-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate has a molecular weight of 570.65 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[[2-oxo-3-[4-[N-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 173218436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).